(3R,4S)-4-tert-butyl-2,2-dimethyl-3-(2-methylbut-3-en-2-yl)oxolane

C15H28O — CID 146620847

IUPAC(3R,4S)-4-tert-butyl-2,2-dimethyl-3-(2-methylbut-3-en-2-yl)oxolane
SMILESC=CC(C)(C)[C@H]1[C@@H](C(C)(C)C)COC1(C)C
InChIInChI=1S/C15H28O/c1-9-14(5,6)12-11(13(2,3)4)10-16-15(12,7)8/h9,11-12H,1,10H2,2-8H3/t11-,12+/m0/s1
InChIKeyPQZGQWYGEQRBKQ-NWDGAFQWSA-N
MW224.39 g/mol
LogP4.29
Rot. Bonds2

About (3R,4S)-4-tert-butyl-2,2-dimethyl-3-(2-methylbut-3-en-2-yl)oxolane

(3R,4S)-4-tert-butyl-2,2-dimethyl-3-(2-methylbut-3-en-2-yl)oxolane (PubChem CID 146620847) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is (3R,4S)-4-tert-butyl-2,2-dimethyl-3-(2-methylbut-3-en-2-yl)oxolane.

Molecular Properties

Compound Name(3R,4S)-4-tert-butyl-2,2-dimethyl-3-(2-methylbut-3-en-2-yl)oxolane
PubChem CID146620847
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name(3R,4S)-4-tert-butyl-2,2-dimethyl-3-(2-methylbut-3-en-2-yl)oxolane
SMILESC=CC(C)(C)[C@H]1[C@@H](C(C)(C)C)COC1(C)C
InChIInChI=1S/C15H28O/c1-9-14(5,6)12-11(13(2,3)4)10-16-15(12,7)8/h9,11-12H,1,10H2,2-8H3/t11-,12+/m0/s1
InChIKeyPQZGQWYGEQRBKQ-NWDGAFQWSA-N
XLogP4.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-tert-butyl-2,2-dimethyl-3-(2-methylbut-3-en-2-yl)oxolane?
The IUPAC name of (3R,4S)-4-tert-butyl-2,2-dimethyl-3-(2-methylbut-3-en-2-yl)oxolane (CID 146620847) is (3R,4S)-4-tert-butyl-2,2-dimethyl-3-(2-methylbut-3-en-2-yl)oxolane.
What is the SMILES notation for (3R,4S)-4-tert-butyl-2,2-dimethyl-3-(2-methylbut-3-en-2-yl)oxolane?
The canonical SMILES for (3R,4S)-4-tert-butyl-2,2-dimethyl-3-(2-methylbut-3-en-2-yl)oxolane is C=CC(C)(C)[C@H]1[C@@H](C(C)(C)C)COC1(C)C.
What is the InChIKey of (3R,4S)-4-tert-butyl-2,2-dimethyl-3-(2-methylbut-3-en-2-yl)oxolane?
The InChIKey is PQZGQWYGEQRBKQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H28O/c1-9-14(5,6)12-11(13(2,3)4)10-16-15(12,7)8/h9,11-12H,1,10H2,2-8H3/t11-,12+/m0/s1.
What are the key properties of (3R,4S)-4-tert-butyl-2,2-dimethyl-3-(2-methylbut-3-en-2-yl)oxolane?
(3R,4S)-4-tert-butyl-2,2-dimethyl-3-(2-methylbut-3-en-2-yl)oxolane has a molecular weight of 224.39 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-tert-butyl-2,2-dimethyl-3-(2-methylbut-3-en-2-yl)oxolane is sourced from PubChem (CID 146620847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).